GENERAL INFO
| Title: | coumoxystrobin_CONF255_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423154 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.358460 |
| O1 | C13 | 1.345441 |
| O2 | C18 | 1.343141 |
| O2 | C21 | 1.414113 |
| O3 | C14 | 1.200989 |
| O4 | C31 | 1.424478 |
| O4 | C29 | 1.329568 |
| O5 | C30 | 1.328974 |
| O5 | C32 | 1.413626 |
| O6 | C29 | 1.205337 |
| C7 | C8 | 1.500571 |
| C7 | H34 | 1.092002 |
| C7 | H33 | 1.090167 |
| C7 | C9 | 1.530859 |
| C8 | C10 | 1.355995 |
| C8 | C14 | 1.462631 |
| C9 | H36 | 1.094202 |
| C9 | C12 | 1.525544 |
| C9 | H35 | 1.093428 |
| C10 | C11 | 1.446941 |
| C10 | C15 | 1.496992 |
| C11 | C13 | 1.390489 |
| C11 | C16 | 1.401869 |
| C12 | C20 | 1.522708 |
| C12 | H37 | 1.094774 |
| C12 | H38 | 1.093043 |
| C13 | C17 | 1.387266 |
| C15 | H39 | 1.091688 |
| C15 | H40 | 1.091281 |
| C15 | H41 | 1.085252 |
| C16 | C19 | 1.373685 |
| C16 | H42 | 1.081482 |
| C17 | C18 | 1.385418 |
| C17 | H43 | 1.080002 |
| C18 | C19 | 1.401563 |
| C19 | H44 | 1.081556 |
| C20 | H45 | 1.090204 |
| C20 | H47 | 1.090158 |
| C20 | H46 | 1.091017 |
| C21 | C22 | 1.508609 |
| C21 | H49 | 1.094971 |
| C21 | H48 | 1.091342 |
| C22 | C23 | 1.396891 |
| C22 | C24 | 1.391561 |
| C23 | C26 | 1.481237 |
| C23 | C25 | 1.392939 |
| C24 | H50 | 1.082365 |
| C24 | C27 | 1.383602 |
| C25 | H51 | 1.082554 |
| C25 | C28 | 1.382666 |
| C26 | C29 | 1.478247 |
| C26 | C30 | 1.340401 |
| C27 | H52 | 1.081999 |
| C27 | C28 | 1.386999 |
| C28 | H53 | 1.081908 |
| C30 | H54 | 1.088218 |
| C31 | H55 | 1.089685 |
| C31 | H57 | 1.090152 |
| C31 | H56 | 1.085361 |
| C32 | H59 | 1.092998 |
| C32 | H60 | 1.092732 |
| C32 | H58 | 1.086913 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10829867 | Eh |
| Nuclear Repulsion | 3229.82098426 | Eh |
| Electronic Energy | -4688.92928293 | Eh |
| One Electron Energy | -8410.24890122 | Eh |
| Two Electron Energy | 3721.31961829 | Eh |
| Potential Energy | -2912.02913674 | Eh |
| Kinetic Energy | 1452.92083808 | Eh |
| Virial Ratio | 2.00425864 | |
| Dispersion correction | -0.032047794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.90959 | -29.52775 | -0.61817 |
| y | -0.30254 | 1.89293 | 1.59039 |
| z | 8.35486 | -9.20569 | -0.85084 |
| μ [Debye] | 4.84637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10829867 | Eh |
| Final Single Point Energy | -1459.14034646 | |
| Nuclear Repulsion | 3229.82098426 | Eh |
| Dispersion correction | -0.032047794 | Eh |
Report data
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